(2S,4R)-4-[2-[5-[2-[(1R,2S)-2-(cyclopropylsulfonylcarbamoyl)cyclopropyl]ethyl]-4-propan-2-yl-1,3-thiazol-2-yl]-7-methoxy-8-methylquinolin-4-yl]oxy-N-[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-1-[(2S)-2-[3-fluoro-5-(trifluoromethyl)anilino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide

C53H65F4N7O10S3 — CID 148731325

About (2S,4R)-4-[2-[5-[2-[(1R,2S)-2-(cyclopropylsulfonylcarbamoyl)cyclopropyl]ethyl]-4-propan-2-yl-1,3-thiazol-2-yl]-7-methoxy-8-methylquinolin-4-yl]oxy-N-[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-1-[(2S)-2-[3-fluoro-5-(trifluoromethyl)anilino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide

(2S,4R)-4-[2-[5-[2-[(1R,2S)-2-(cyclopropylsulfonylcarbamoyl)cyclopropyl]ethyl]-4-propan-2-yl-1,3-thiazol-2-yl]-7-methoxy-8-methylquinolin-4-yl]oxy-N-[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-1-[(2S)-2-[3-fluoro-5-(trifluoromethyl)anilino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide (PubChem CID 148731325) has the molecular formula C53H65F4N7O10S3 and a molecular weight of 1132.33 g/mol. Its IUPAC name is (2S,4R)-4-[2-[5-[2-[(1R,2S)-2-(cyclopropylsulfonylcarbamoyl)cyclopropyl]ethyl]-4-propan-2-yl-1,3-thiazol-2-yl]-7-methoxy-8-methylquinolin-4-yl]oxy-N-[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-1-[(2S)-2-[3-fluoro-5-(trifluoromethyl)anilino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-4-[2-[5-[2-[(1R,2S)-2-(cyclopropylsulfonylcarbamoyl)cyclopropyl]ethyl]-4-propan-2-yl-1,3-thiazol-2-yl]-7-methoxy-8-methylquinolin-4-yl]oxy-N-[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-1-[(2S)-2-[3-fluoro-5-(trifluoromethyl)anilino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide
• PubChem CID: 148731325
• Molecular Formula: C53H65F4N7O10S3
• Molecular Weight: 1132.33 g/mol
• Exact Mass: 1131.39
• IUPAC Name: (2S,4R)-4-[2-[5-[2-[(1R,2S)-2-(cyclopropylsulfonylcarbamoyl)cyclopropyl]ethyl]-4-propan-2-yl-1,3-thiazol-2-yl]-7-methoxy-8-methylquinolin-4-yl]oxy-N-[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-1-[(2S)-2-[3-fluoro-5-(trifluoromethyl)anilino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide
• SMILES: CCC1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(-c3nc(C(C)C)c(CC[C@@H]4C[C@@H]4C(=O)NS(=O)(=O)C4CC4)s3)nc3c(C)c(OC)ccc23)CN1C(=O)[C@@H](Nc1cc(F)cc(C(F)(F)F)c1)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1
• InChI: InChI=1S/C53H65F4N7O10S3/c1-9-29-24-52(29,50(68)63-77(71,72)35-13-14-35)61-47(66)39-22-33(25-64(39)49(67)45(51(5,6)7)58-32-20-30(53(55,56)57)19-31(54)21-32)74-41-23-38(59-44-27(4)40(73-8)16-15-36(41)44)48-60-43(26(2)3)42(75-48)17-10-28-18-37(28)46(65)62-76(69,70)34-11-12-34/h15-16,19-21,23,26,28-29,33-35,37,39,45,58H,9-14,17-18,22,24-25H2,1-8H3,(H,61,66)(H,62,65)(H,63,68)/t28-,29?,33-,37+,39+,45-,52-/m1/s1
• InChIKey: OBACWUILLDPLKU-NJPOBROCSA-N
• XLogP: 7.90
• TPSA: 232.16 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 20
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1132.33
LogP ≤ 5	7.90
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-[2-[5-[2-[(1R,2S)-2-(cyclopropylsulfonylcarbamoyl)cyclopropyl]ethyl]-4-propan-2-yl-1,3-thiazol-2-yl]-7-methoxy-8-methylquinolin-4-yl]oxy-N-[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-1-[(2S)-2-[3-fluoro-5-(trifluoromethyl)anilino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-4-[2-[5-[2-[(1R,2S)-2-(cyclopropylsulfonylcarbamoyl)cyclopropyl]ethyl]-4-propan-2-yl-1,3-thiazol-2-yl]-7-methoxy-8-methylquinolin-4-yl]oxy-N-[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-1-[(2S)-2-[3-fluoro-5-(trifluoromethyl)anilino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide (CID 148731325) is (2S,4R)-4-[2-[5-[2-[(1R,2S)-2-(cyclopropylsulfonylcarbamoyl)cyclopropyl]ethyl]-4-propan-2-yl-1,3-thiazol-2-yl]-7-methoxy-8-methylquinolin-4-yl]oxy-N-[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-1-[(2S)-2-[3-fluoro-5-(trifluoromethyl)anilino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-4-[2-[5-[2-[(1R,2S)-2-(cyclopropylsulfonylcarbamoyl)cyclopropyl]ethyl]-4-propan-2-yl-1,3-thiazol-2-yl]-7-methoxy-8-methylquinolin-4-yl]oxy-N-[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-1-[(2S)-2-[3-fluoro-5-(trifluoromethyl)anilino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-4-[2-[5-[2-[(1R,2S)-2-(cyclopropylsulfonylcarbamoyl)cyclopropyl]ethyl]-4-propan-2-yl-1,3-thiazol-2-yl]-7-methoxy-8-methylquinolin-4-yl]oxy-N-[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-1-[(2S)-2-[3-fluoro-5-(trifluoromethyl)anilino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide is CCC1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(-c3nc(C(C)C)c(CC[C@@H]4C[C@@H]4C(=O)NS(=O)(=O)C4CC4)s3)nc3c(C)c(OC)ccc23)CN1C(=O)[C@@H](Nc1cc(F)cc(C(F)(F)F)c1)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1.

What is the InChIKey of (2S,4R)-4-[2-[5-[2-[(1R,2S)-2-(cyclopropylsulfonylcarbamoyl)cyclopropyl]ethyl]-4-propan-2-yl-1,3-thiazol-2-yl]-7-methoxy-8-methylquinolin-4-yl]oxy-N-[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-1-[(2S)-2-[3-fluoro-5-(trifluoromethyl)anilino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide?

The InChIKey is OBACWUILLDPLKU-NJPOBROCSA-N. The full InChI is InChI=1S/C53H65F4N7O10S3/c1-9-29-24-52(29,50(68)63-77(71,72)35-13-14-35)61-47(66)39-22-33(25-64(39)49(67)45(51(5,6)7)58-32-20-30(53(55,56)57)19-31(54)21-32)74-41-23-38(59-44-27(4)40(73-8)16-15-36(41)44)48-60-43(26(2)3)42(75-48)17-10-28-18-37(28)46(65)62-76(69,70)34-11-12-34/h15-16,19-21,23,26,28-29,33-35,37,39,45,58H,9-14,17-18,22,24-25H2,1-8H3,(H,61,66)(H,62,65)(H,63,68)/t28-,29?,33-,37+,39+,45-,52-/m1/s1.

What are the key properties of (2S,4R)-4-[2-[5-[2-[(1R,2S)-2-(cyclopropylsulfonylcarbamoyl)cyclopropyl]ethyl]-4-propan-2-yl-1,3-thiazol-2-yl]-7-methoxy-8-methylquinolin-4-yl]oxy-N-[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-1-[(2S)-2-[3-fluoro-5-(trifluoromethyl)anilino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide?

(2S,4R)-4-[2-[5-[2-[(1R,2S)-2-(cyclopropylsulfonylcarbamoyl)cyclopropyl]ethyl]-4-propan-2-yl-1,3-thiazol-2-yl]-7-methoxy-8-methylquinolin-4-yl]oxy-N-[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-1-[(2S)-2-[3-fluoro-5-(trifluoromethyl)anilino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide has a molecular weight of 1132.33 g/mol, XLogP of 7.90, 20 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-4-[2-[5-[2-[(1R,2S)-2-(cyclopropylsulfonylcarbamoyl)cyclopropyl]ethyl]-4-propan-2-yl-1,3-thiazol-2-yl]-7-methoxy-8-methylquinolin-4-yl]oxy-N-[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-1-[(2S)-2-[3-fluoro-5-(trifluoromethyl)anilino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 148731325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).